MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00302001

Type: Neutral
Formula: C₁₂H₁₇NO₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2OCCOc2cc1

InChI:

InChI=1/C12H17NO4S/c1-3-13(4-2)18(14,15)10-5-6-11-12(9-10)17-8-7-16-11/h5-6,9H,3-4,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5504 kcal/mol

Physical Properties
Molecular Weight: 271.337 g/mol	logS: -2.20246	SlogP: 1.4883	Reactive groups: 0

Topological Properties
Globularity: 0.0876332	Sterimol/B1: 2.48092	Sterimol/B2: 2.57255	Sterimol/B3: 5.07219
Sterimol/B4: 6.59482	Sterimol/L: 13.9121

Surface and Volume Properties
Accessible surface: 464.812	Positive charged surface: 314.828	Negative charged surface: 149.984	Volume: 245.625
Hydrophobic surface: 350.427	Hydrophilic surface: 114.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.